4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid

• ChemBase ID: 681878
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C1(C(=O)O)NCCN(C1)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCNC(C1)C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-24-16-4-3-13(9-14(16)11-21-7-2-5-19-21)10-20-8-6-18-15(12-20)17(22)23/h2-5,7,9,15,18H,6,8,10-12H2,1H3,(H,22,23)
• InChIKey: HGRNSQNKRPHFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid
• Synonyms: 4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.74708706
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4283593
• LogD (pH = 7.4): -1.4306525
• Log P: -1.4265715
• Molar Refractivity: 101.1652 cm^3
• Polarizability: 34.902412 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.6
• LOG S: -4.19
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6